caa a22 4500 463170512 CHVBK 20180406164811.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9039-z doi (NATIONALLICENCE)springer-10.1007/s10450-007-9039-z A computational study of CO2, N2, and CH4 adsorption in zeolites [Elektronische Daten] [E. García-Pérez, J. Parra, C. Ania, A. García-Sánchez, J. van Baten, R. Krishna, D. Dubbeldam, S. Calero] The adsorption properties of CO2, N2 and CH4 in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO2/CH4, 50:50 CO2/N2, 10:90 CO2/N2 and 5:90:5 CO2/N2/CH4 in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO2 over N2 and CH4 that varies with the type of crystal and with the mixture bulk composition. Springer Science+Business Media, LLC, 2007 Adsorption isotherms nationallicence Zeolites nationallicence Separations nationallicence Carbon dioxide nationallicence Methane nationallicence Nitrogen nationallicence p : Pressure, Pa nationallicence po : Saturation pressure, Pa nationallicence qSi : Point charge of silicon nationallicence qO : Point charge of oxygen nationallicence García-Pérez E. Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013, Seville, Spain aut Parra J. Energy and Environment Department, Instituto Nacional del Carbón, CSIC, P.O. 73, 33080, Oviedo, Spain aut Ania C. Energy and Environment Department, Instituto Nacional del Carbón, CSIC, P.O. 73, 33080, Oviedo, Spain aut García-Sánchez A. van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands aut van Baten J. van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands aut Krishna R. van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands aut Dubbeldam D. Chemical and Biological Engineering Department, Northwestern University, 2145 Sheridan Road, 60208, Evanston, IL, USA aut Calero S. Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013, Seville, Spain aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 469-476 0929-5607 13:5-6<469 2007 13 10450 https://doi.org/10.1007/s10450-007-9039-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9039-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- García-Pérez E. Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013, Seville, Spain aut NATIONALLICENCE 700 1- Parra J. Energy and Environment Department, Instituto Nacional del Carbón, CSIC, P.O. 73, 33080, Oviedo, Spain aut NATIONALLICENCE 700 1- Ania C. Energy and Environment Department, Instituto Nacional del Carbón, CSIC, P.O. 73, 33080, Oviedo, Spain aut NATIONALLICENCE 700 1- García-Sánchez A. van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands aut NATIONALLICENCE 700 1- van Baten J. van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands aut NATIONALLICENCE 700 1- Krishna R. van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV, Amsterdam, The Netherlands aut NATIONALLICENCE 700 1- Dubbeldam D. Chemical and Biological Engineering Department, Northwestern University, 2145 Sheridan Road, 60208, Evanston, IL, USA aut NATIONALLICENCE 700 1- Calero S. Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013, Seville, Spain aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 469-476 0929-5607 13:5-6<469 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer